N-(2,6-difluorophenyl)-7-(4H-1,2,4-triazol-3-yl)benzo[c][2,6]naphthyridin-5-amine

ID: ALA1915636

Chembl Id: CHEMBL1915636

PubChem CID: 57400854

Max Phase: Preclinical

Molecular Formula: C20H12F2N6

Molecular Weight: 374.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12

Standard InChI:  InChI=1S/C20H12F2N6/c21-15-5-2-6-16(22)18(15)27-20-12-7-8-23-9-14(12)11-3-1-4-13(17(11)26-20)19-24-10-25-28-19/h1-10H,(H,26,27)(H,24,25,28)

Standard InChI Key:  ABUQYEHMIDSXIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915636

   N-(2,6-difluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.35

Molecular Weight (Monoisotopic): 374.1092

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 4.41

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.17

References

1. Pierre F, Stefan E, Nédellec AS, Chevrel MC, Regan CF, Siddiqui-Jain A, Macalino D, Streiner N, Drygin D, Haddach M, O'Brien SE, Anderes K, Ryckman DM..  (2011)  7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity.,  21  (22): [PMID:21982499] [10.1016/j.bmcl.2011.09.059]

Source

Source(1):

• Scientific Literature